CID 469392

64505-59-5

Structural Information

Molecular Formula
C18H14BrNO2
SMILES
CCC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Br
InChI
InChI=1S/C18H14BrNO2/c1-2-11-7-9-12(10-8-11)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-10,20H,2H2,1H3
InChIKey
RHRFJZZYUBLGAN-UHFFFAOYSA-N
Compound name
2-bromo-3-(4-ethylanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.02078 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.02806 173.8
[M+Na]+ 378.01000 185.2
[M-H]- 354.01350 183.9
[M+NH4]+ 373.05460 191.3
[M+K]+ 393.98394 172.3
[M+H-H2O]+ 338.01804 171.8
[M+HCOO]- 400.01898 194.1
[M+CH3COO]- 414.03463 213.6
[M+Na-2H]- 375.99545 179.2
[M]+ 355.02023 192.6
[M]- 355.02133 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.